(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one

C31H50O2 — CID 163022928

IUPAC(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one
SMILESCO[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)C[C@]1(C)CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC3
InChIInChI=1S/C31H50O2/c1-27(2)23-13-16-29(5)19-20-9-11-22-28(3,4)26(33-8)15-18-30(22,6)21(20)10-12-24(29)31(23,7)17-14-25(27)32/h22-24,26H,9-19H2,1-8H3/t22-,23+,24+,26-,29+,30-,31+/m1/s1
InChIKeyKLHCNYCAHCOQFG-SCIYOOMKSA-N
MW454.74 g/mol
LogP8.15
Rot. Bonds1

About (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one

(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one (PubChem CID 163022928) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one.

Molecular Properties

Compound Name(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one
PubChem CID163022928
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one
SMILESCO[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)C[C@]1(C)CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC3
InChIInChI=1S/C31H50O2/c1-27(2)23-13-16-29(5)19-20-9-11-22-28(3,4)26(33-8)15-18-30(22,6)21(20)10-12-24(29)31(23,7)17-14-25(27)32/h22-24,26H,9-19H2,1-8H3/t22-,23+,24+,26-,29+,30-,31+/m1/s1
InChIKeyKLHCNYCAHCOQFG-SCIYOOMKSA-N
XLogP8.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one with MolForge

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Related Compounds

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CID 550210
(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 102118065
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CID 101238924
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CID 14079468
(3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one
CID 163031487
(4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid
CID 177494488
(3R,3aR,5aS,5bR,7aR,11aR,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 101277259
8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162924614
(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
CID 88556931
(3aS,5aR,9aR,9bS)-3-acetyl-2-hydroxy-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 146166911
(4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
CID 11877466
(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
CID 101034993

Frequently Asked Questions

What is the IUPAC name of (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one?
The IUPAC name of (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one (CID 163022928) is (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one.
What is the SMILES notation for (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one?
The canonical SMILES for (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one is CO[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)C[C@]1(C)CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC3.
What is the InChIKey of (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one?
The InChIKey is KLHCNYCAHCOQFG-SCIYOOMKSA-N. The full InChI is InChI=1S/C31H50O2/c1-27(2)23-13-16-29(5)19-20-9-11-22-28(3,4)26(33-8)15-18-30(22,6)21(20)10-12-24(29)31(23,7)17-14-25(27)32/h22-24,26H,9-19H2,1-8H3/t22-,23+,24+,26-,29+,30-,31+/m1/s1.
What are the key properties of (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one?
(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one has a molecular weight of 454.74 g/mol, XLogP of 8.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one is sourced from PubChem (CID 163022928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).